Compound Detail
CHEMBL499580
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Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL499580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDQCJFIZGVSQMF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208131 |
| Active Moiety | CHEMBL1208131 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
601.4
MW (Da)
3.97
ALogP
11
HBA
5
HBD
214.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.53
Ki 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.53 | 6.53 | 293.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 5.42 | 5.42 | 3760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 293.0 | nM | 6.53 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 4 | IC50 | = | 1450.0 | nM | 5.84 | Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
| P2Y purinoceptor 6 | IC50 | = | 2550.0 | nM | 5.59 | Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
| P2Y purinoceptor 2 | IC50 | = | 3270.0 | nM | 5.49 | Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
| P2Y purinoceptor 12 | Ki | = | 3760.0 | nM | 5.42 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
| P2Y purinoceptor 12 | Ki | = | 3760.0 | nM | 5.42 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21207957 | 10.1021/jm1012193 | Unchecked | 4 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 6 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine